5-ethyl-2-methyl-4-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine

• ChemBase编号: 761011
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(N2CC(C3CCN(Cc4cnccc4)CC3)CC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H31N5/c1-3-19-14-24-17(2)25-22(19)27-12-8-21(16-27)20-6-10-26(11-7-20)15-18-5-4-9-23-13-18/h4-5,9,13-14,20-21H,3,6-8,10-12,15-16H2,1-2H3
• InChIKey: UUYHLOZQKGWYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-methyl-4-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13744034
• LogD (pH = 7.4): 2.2645104
• Log P: 3.5183198
• 摩尔折射率: 111.8738 cm^3
• 极化性: 42.23153 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -1.58
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5